1974/02/01 by Robert J. Le Roy · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Inorganic Fluorides and Related Compounds #Molecular Spectroscopy and Structure
paper · doi:10.1139/p74-035
crossref issued 1974/02/01 · crossref published 1974/02/01 · crossref published-print 1974/02/01 · openalex publication_date 1974/02/01 · crossref created 2017/10/16 · crossref deposited 2025/07/02 · openalex created_date 2025/10/10 · crossref indexed 2026/07/30 · openalex updated_date 2026/07/31
Methods of analyzing long-range RKR turning points to determine inverse-power potential coefficients have always required an implicit assumption about the relative magnitudes of higher-power coefficients. However, its effect on the derived constants has never been examined. A generalization of a method of Goscinski is introduced in which this assumption is explicitly introduced as the parameter α. Application of the new procedure to B-state Cl 2 , Br 2 , and I 2 yields improved estimates of their C 6 and C 8 constants, but shows that such results may be strongly dependent on the assumed value of α. A search for an a priori estimate of α uncovered the intriguing empirical relationship (C 10 /C 8 )/(C 8 /C 6 ) ≈ 4/3 between the theoretically known potential constants for a certain class of molecular states. However, its origin is not yet understood.